GENERAL INFO

Title: 000021403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -538.981342264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7711 -0.5735 0.1286 1.8661

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0959 -69.9207 -81.9767 -1.2283 1.4533 -0.7924

JOB |

Energies

Energy Value Units
SCF Done: -538.981341895 Eh
Zero-point correction 0.204448 Eh
Thermal correction to Energy 0.215503 Eh
Thermal correction to Enthalpy 0.216447 Eh
Thermal correction to Gibbs Free Energy 0.167448 Eh
Sum of electronic and zero-point Energies -538.776894 Eh
Sum of electronic and thermal Energies -538.765839 Eh
Sum of electronic and thermal Enthalpies -538.764895 Eh
Sum of electronic and thermal Free Energies -538.813894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7531 0.6392 0.0002 1.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5085 -69.6753 -82.1125 -1.6986 0.0100 0.0016

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